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@article{DBLP:journals/jcheminf/AghdamHT21,
author = {Rosa Aghdam and
Mahnaz Habibi and
Golnaz Taheri},
title = {Using informative features in machine learning based method for {COVID-19}
drug repurposing},
journal = {J. Cheminformatics},
volume = {13},
number = {1},
pages = {70},
year = {2021},
url = {https://doi.org/10.1186/s13321-021-00553-9},
doi = {10.1186/S13321-021-00553-9},
timestamp = {Wed, 07 Dec 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcheminf/AghdamHT21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/ArendasFC21,
author = {P{\'{e}}ter {\'{A}}rend{\'{a}}s and
Tibor Furtenbacher and
Attila G. Cs{\'{a}}sz{\'{a}}r},
title = {Selecting lines for spectroscopic (re)measurements to improve the
accuracy of absolute energies of rovibronic quantum states},
journal = {J. Cheminformatics},
volume = {13},
number = {1},
pages = {67},
year = {2021},
url = {https://doi.org/10.1186/s13321-021-00534-y},
doi = {10.1186/S13321-021-00534-Y},
timestamp = {Mon, 25 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/ArendasFC21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/BaiY21,
author = {Xinyu Bai and
Yuxin Yin},
title = {Exploration and augmentation of pharmacological space via adversarial
auto-encoder model for facilitating kinase-centric drug development},
journal = {J. Cheminformatics},
volume = {13},
number = {1},
pages = {95},
year = {2021},
url = {https://doi.org/10.1186/s13321-021-00574-4},
doi = {10.1186/S13321-021-00574-4},
timestamp = {Mon, 03 Jan 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcheminf/BaiY21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/BarrosMC21,
author = {M{\'{a}}rcia Barros and
Andr{\'{e}} Moitinho and
Francisco M. Couto},
title = {Hybrid semantic recommender system for chemical compounds in large-scale
datasets},
journal = {J. Cheminformatics},
volume = {13},
number = {1},
pages = {15},
year = {2021},
url = {https://doi.org/10.1186/s13321-021-00495-2},
doi = {10.1186/S13321-021-00495-2},
timestamp = {Tue, 16 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/BarrosMC21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/BelleAR21,
author = {Carl E. Belle and
Vural Aksakalli and
Salvy P. Russo},
title = {A machine learning platform for the discovery of materials},
journal = {J. Cheminformatics},
volume = {13},
number = {1},
pages = {42},
year = {2021},
url = {https://doi.org/10.1186/s13321-021-00518-y},
doi = {10.1186/S13321-021-00518-Y},
timestamp = {Tue, 16 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/BelleAR21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/BerengerT21,
author = {Francois Berenger and
Koji Tsuda},
title = {Molecular generation by Fast Assembly of (Deep)SMILES fragments},
journal = {J. Cheminformatics},
volume = {13},
number = {1},
pages = {88},
year = {2021},
url = {https://doi.org/10.1186/s13321-021-00566-4},
doi = {10.1186/S13321-021-00566-4},
timestamp = {Wed, 15 Dec 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcheminf/BerengerT21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/BlanchardSB21,
author = {Andrew E. Blanchard and
Christopher B. Stanley and
Debsindhu Bhowmik},
title = {Using GANs with adaptive training data to search for new molecules},
journal = {J. Cheminformatics},
volume = {13},
number = {1},
pages = {14},
year = {2021},
url = {https://doi.org/10.1186/s13321-021-00494-3},
doi = {10.1186/S13321-021-00494-3},
timestamp = {Fri, 28 Jul 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/BlanchardSB21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/BoscFAMSGOSMIEV21,
author = {Nicolas Bosc and
Eloy Felix and
Ricardo Arcila and
David Mendez and
Martin R. Saunders and
Darren V. S. Green and
Jason Ochoada and
Anang A. Shelat and
Eric J. Martin and
Preeti Iyer and
Ola Engkvist and
Andreas Verras and
James Duffy and
Jeremy N. Burrows and
J. Mark F. Gardner and
Andrew R. Leach},
title = {{MAIP:} a web service for predicting blood-stage malaria inhibitors},
journal = {J. Cheminformatics},
volume = {13},
number = {1},
pages = {13},
year = {2021},
url = {https://doi.org/10.1186/s13321-021-00487-2},
doi = {10.1186/S13321-021-00487-2},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/BoscFAMSGOSMIEV21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/BouyssetF21,
author = {C{\'{e}}dric Bouysset and
S{\'{e}}bastien Fiorucci},
title = {ProLIF: a library to encode molecular interactions as fingerprints},
journal = {J. Cheminformatics},
volume = {13},
number = {1},
pages = {72},
year = {2021},
url = {https://doi.org/10.1186/s13321-021-00548-6},
doi = {10.1186/S13321-021-00548-6},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/BouyssetF21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/CapecchiR21,
author = {Alice Capecchi and
Jean{-}Louis Reymond},
title = {Classifying natural products from plants, fungi or bacteria using
the {COCONUT} database and machine learning},
journal = {J. Cheminformatics},
volume = {13},
number = {1},
pages = {82},
year = {2021},
url = {https://doi.org/10.1186/s13321-021-00559-3},
doi = {10.1186/S13321-021-00559-3},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/CapecchiR21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/ChenSUS21,
author = {Jiarui Chen and
Yain{-}Whar Si and
Chon{-}Wai Un and
Shirley W. I. Siu},
title = {Chemical toxicity prediction based on semi-supervised learning and
graph convolutional neural network},
journal = {J. Cheminformatics},
volume = {13},
number = {1},
pages = {93},
year = {2021},
url = {https://doi.org/10.1186/s13321-021-00570-8},
doi = {10.1186/S13321-021-00570-8},
timestamp = {Wed, 15 Dec 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcheminf/ChenSUS21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/ChenZZY21,
author = {Jianwen Chen and
Shuangjia Zheng and
Huiying Zhao and
Yuedong Yang},
title = {Structure-aware protein solubility prediction from sequence through
graph convolutional network and predicted contact map},
journal = {J. Cheminformatics},
volume = {13},
number = {1},
pages = {7},
year = {2021},
url = {https://doi.org/10.1186/s13321-021-00488-1},
doi = {10.1186/S13321-021-00488-1},
timestamp = {Tue, 21 Mar 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcheminf/ChenZZY21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/CincillaMB21,
author = {Giovanni Cincilla and
Simone Masoni and
Jascha Blobel},
title = {Individual and collective human intelligence in drug design: evaluating
the search strategy},
journal = {J. Cheminformatics},
volume = {13},
number = {1},
pages = {80},
year = {2021},
url = {https://doi.org/10.1186/s13321-021-00556-6},
doi = {10.1186/S13321-021-00556-6},
timestamp = {Wed, 03 Nov 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcheminf/CincillaMB21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/CmeloVS21,
author = {Ivan Cmelo and
Milan Vorsil{\'{a}}k and
Daniel Svozil},
title = {Profiling and analysis of chemical compounds using pointwise mutual
information},
journal = {J. Cheminformatics},
volume = {13},
number = {1},
pages = {3},
year = {2021},
url = {https://doi.org/10.1186/s13321-020-00483-y},
doi = {10.1186/S13321-020-00483-Y},
timestamp = {Wed, 16 Mar 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcheminf/CmeloVS21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/DafnietCBCDDGBA21,
author = {Bryan Dafniet and
Natacha Cerisier and
Batiste Boezio and
Anaelle Clary and
Pierre Ducrot and
Thierry Dorval and
Arnaud Gohier and
David Brown and
Karine Audouze and
Olivier Taboureau},
title = {Development of a chemogenomics library for phenotypic screening},
journal = {J. Cheminformatics},
volume = {13},
number = {1},
pages = {91},
year = {2021},
url = {https://doi.org/10.1186/s13321-021-00569-1},
doi = {10.1186/S13321-021-00569-1},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/DafnietCBCDDGBA21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/DialloGMLB21,
author = {Bakary N'tji Diallo and
Michael Glenister and
Thommas M. Musyoka and
Kevin A. Lobb and
{\"{O}}zlem Tastan Bishop},
title = {{SANCDB:} an update on South African natural compounds and their readily
available analogs},
journal = {J. Cheminformatics},
volume = {13},
number = {1},
pages = {37},
year = {2021},
url = {https://doi.org/10.1186/s13321-021-00514-2},
doi = {10.1186/S13321-021-00514-2},
timestamp = {Wed, 16 Mar 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcheminf/DialloGMLB21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/EguidaR21,
author = {Merveille K. I. Eguida and
Didier Rognan},
title = {Unexpected similarity between {HIV-1} reverse transcriptase and tumor
necrosis factor binding sites revealed by computer vision},
journal = {J. Cheminformatics},
volume = {13},
number = {1},
pages = {90},
year = {2021},
url = {https://doi.org/10.1186/s13321-021-00567-3},
doi = {10.1186/S13321-021-00567-3},
timestamp = {Wed, 15 Dec 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcheminf/EguidaR21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/ErikawaYS21,
author = {Daiki Erikawa and
Nobuaki Yasuo and
Masakazu Sekijima},
title = {{MERMAID:} an open source automated hit-to-lead method based on deep
reinforcement learning},
journal = {J. Cheminformatics},
volume = {13},
number = {1},
pages = {94},
year = {2021},
url = {https://doi.org/10.1186/s13321-021-00572-6},
doi = {10.1186/S13321-021-00572-6},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/ErikawaYS21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/Ferro-CostasMF21,
author = {David Ferro{-}Costas and
Irea Mosquera{-}Lois and
Antonio Fern{\'{a}}ndez{-}Ramos},
title = {TorsiFlex: an automatic generator of torsional conformers. Application
to the twenty proteinogenic amino acids},
journal = {J. Cheminformatics},
volume = {13},
number = {1},
pages = {100},
year = {2021},
url = {https://doi.org/10.1186/s13321-021-00578-0},
doi = {10.1186/S13321-021-00578-0},
timestamp = {Wed, 16 Mar 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcheminf/Ferro-CostasMF21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/Gajewicz-Skretna21,
author = {Agnieszka Gajewicz{-}Skretna and
Supratik Kar and
Magdalena Piotrowska and
Jerzy Leszczynski},
title = {The kernel-weighted local polynomial regression (KwLPR) approach:
an efficient, novel tool for development of {QSAR/QSAAR} toxicity
extrapolation models},
journal = {J. Cheminformatics},
volume = {13},
number = {1},
pages = {9},
year = {2021},
url = {https://doi.org/10.1186/s13321-021-00484-5},
doi = {10.1186/S13321-021-00484-5},
timestamp = {Tue, 16 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/Gajewicz-Skretna21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/GalgonekV21,
author = {Jakub Galgonek and
Jir{\'{\i}} Vondr{\'{a}}sek},
title = {{IDSM} ChemWebRDF: SPARQLing small-molecule datasets},
journal = {J. Cheminformatics},
volume = {13},
number = {1},
pages = {38},
year = {2021},
url = {https://doi.org/10.1186/s13321-021-00515-1},
doi = {10.1186/S13321-021-00515-1},
timestamp = {Sun, 25 Jul 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/GalgonekV21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/GogishviliNMT21,
author = {Dea Gogishvili and
Eva Nittinger and
Christian Margreitter and
Christian Tyrchan},
title = {Nonadditivity in public and inhouse data: implications for drug design},
journal = {J. Cheminformatics},
volume = {13},
number = {1},
pages = {47},
year = {2021},
url = {https://doi.org/10.1186/s13321-021-00525-z},
doi = {10.1186/S13321-021-00525-Z},
timestamp = {Tue, 27 Jun 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/GogishviliNMT21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/GoodmanPTBH21,
author = {Jonathan M. Goodman and
Igor V. Pletnev and
Paul A. Thiessen and
Evan Bolton and
Stephen R. Heller},
title = {InChI version 1.06: now more than 99.99{\%} reliable},
journal = {J. Cheminformatics},
volume = {13},
number = {1},
pages = {40},
year = {2021},
url = {https://doi.org/10.1186/s13321-021-00517-z},
doi = {10.1186/S13321-021-00517-Z},
timestamp = {Sat, 31 Jul 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/GoodmanPTBH21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/GuhaJWZ21,
author = {Rajarshi Guha and
Nina Jeliazkova and
Egon L. Willighagen and
Barbara Zdrazil},
title = {Reply to "FAIR chemical structure in the Journal of Cheminformatics"},
journal = {J. Cheminformatics},
volume = {13},
number = {1},
pages = {49},
year = {2021},
url = {https://doi.org/10.1186/s13321-021-00521-3},
doi = {10.1186/S13321-021-00521-3},
timestamp = {Sat, 31 Jul 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/GuhaJWZ21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/GuhaWZJ21,
author = {Rajarshi Guha and
Egon L. Willighagen and
Barbara Zdrazil and
Nina Jeliazkova},
title = {What is the role of cheminformatics in a pandemic?},
journal = {J. Cheminformatics},
volume = {13},
number = {1},
pages = {16},
year = {2021},
url = {https://doi.org/10.1186/s13321-021-00491-6},
doi = {10.1186/S13321-021-00491-6},
timestamp = {Tue, 01 Jun 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/GuhaWZJ21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/GuillevicGVSHER21,
author = {Myriam Guillevic and
Aurore Guillevic and
Martin K. Vollmer and
Paul Schlauri and
Matthias Hill and
Lukas Emmenegger and
Stefan Reimann},
title = {Automated fragment formula annotation for electron ionisation, high
resolution mass spectrometry: application to atmospheric measurements
of halocarbons},
journal = {J. Cheminformatics},
volume = {13},
number = {1},
pages = {78},
year = {2021},
url = {https://doi.org/10.1186/s13321-021-00544-w},
doi = {10.1186/S13321-021-00544-W},
timestamp = {Mon, 26 Jun 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/GuillevicGVSHER21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/GuoJBNGPVPEM21,
author = {Jeff Guo and
Jon Paul Janet and
Matthias R. Bauer and
Eva Nittinger and
Kathryn A. Giblin and
Kostas Papadopoulos and
Alexey Voronov and
Atanas Patronov and
Ola Engkvist and
Christian Margreitter},
title = {DockStream: a docking wrapper to enhance de novo molecular design},
journal = {J. Cheminformatics},
volume = {13},
number = {1},
pages = {89},
year = {2021},
url = {https://doi.org/10.1186/s13321-021-00563-7},
doi = {10.1186/S13321-021-00563-7},
timestamp = {Sat, 09 Apr 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/GuoJBNGPVPEM21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/GuoJXWZXGZY21,
author = {Feifei Guo and
Chunhong Jiang and
Yujie Xi and
Dan Wang and
Yi Zhang and
Ning Xie and
Yi Guan and
Fangbo Zhang and
Hongjun Yang},
title = {Investigation of pharmacological mechanism of natural product using
pathway fingerprints similarity based on "drug-target-pathway" heterogenous
network},
journal = {J. Cheminformatics},
volume = {13},
number = {1},
pages = {68},
year = {2021},
url = {https://doi.org/10.1186/s13321-021-00549-5},
doi = {10.1186/S13321-021-00549-5},
timestamp = {Mon, 25 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/GuoJXWZXGZY21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/HalderC21,
author = {Amit Kumar Halder and
M. Nat{\'{a}}lia Dias Soeiro Cordeiro},
title = {QSAR-Co-X: an open source toolkit for multitarget {QSAR} modelling},
journal = {J. Cheminformatics},
volume = {13},
number = {1},
pages = {29},
year = {2021},
url = {https://doi.org/10.1186/s13321-021-00508-0},
doi = {10.1186/S13321-021-00508-0},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/HalderC21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/HandselMKC21,
author = {Jennifer Handsel and
Brian Matthews and
Nicola J. Knight and
Simon J. Coles},
title = {Translating the InChI: adapting neural machine translation to predict
{IUPAC} names from a chemical identifier},
journal = {J. Cheminformatics},
volume = {13},
number = {1},
pages = {79},
year = {2021},
url = {https://doi.org/10.1186/s13321-021-00535-x},
doi = {10.1186/S13321-021-00535-X},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/HandselMKC21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/HastingsGMNM21,
author = {Janna Hastings and
Martin Glauer and
Adel Memariani and
Fabian Neuhaus and
Till Mossakowski},
title = {Learning chemistry: exploring the suitability of machine learning
for the task of structure-based chemical ontology classification},
journal = {J. Cheminformatics},
volume = {13},
number = {1},
pages = {23},
year = {2021},
url = {https://doi.org/10.1186/s13321-021-00500-8},
doi = {10.1186/S13321-021-00500-8},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/HastingsGMNM21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/HeYSNBTCE21,
author = {Jiazhen He and
Huifang You and
Emil Sandstr{\"{o}}m and
Eva Nittinger and
Esben Jannik Bjerrum and
Christian Tyrchan and
Werngard Czechtizky and
Ola Engkvist},
title = {Molecular optimization by capturing chemist's intuition using deep
neural networks},
journal = {J. Cheminformatics},
volume = {13},
number = {1},
pages = {26},
year = {2021},
url = {https://doi.org/10.1186/s13321-021-00497-0},
doi = {10.1186/S13321-021-00497-0},
timestamp = {Sat, 09 Apr 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/HeYSNBTCE21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/HelmusLWVS21,
author = {Rick Helmus and
Thomas L. ter Laak and
Annemarie P. van Wezel and
Pim de Voogt and
Emma Schymanski},
title = {patRoon: open source software platform for environmental mass spectrometry
based non-target screening},
journal = {J. Cheminformatics},
volume = {13},
number = {1},
pages = {1},
year = {2021},
url = {https://doi.org/10.1186/s13321-020-00477-w},
doi = {10.1186/S13321-020-00477-W},
timestamp = {Tue, 01 Jun 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/HelmusLWVS21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/HuJWZY21,
author = {Fan Hu and
Jiaxin Jiang and
Dongqi Wang and
Muchun Zhu and
Peng Yin},
title = {Multi-PLI: interpretable multi-task deep learning model for unifying
protein-ligand interaction datasets},
journal = {J. Cheminformatics},
volume = {13},
number = {1},
pages = {30},
year = {2021},
url = {https://doi.org/10.1186/s13321-021-00510-6},
doi = {10.1186/S13321-021-00510-6},
timestamp = {Mon, 26 Sep 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/HuJWZY21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/HuLB21,
author = {Bingyin Hu and
Anqi Lin and
L. Catherine Brinson},
title = {ChemProps: {A} RESTful {API} enabled database for composite polymer
name standardization},
journal = {J. Cheminformatics},
volume = {13},
number = {1},
pages = {22},
year = {2021},
url = {https://doi.org/10.1186/s13321-021-00502-6},
doi = {10.1186/S13321-021-00502-6},
timestamp = {Wed, 16 Mar 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcheminf/HuLB21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/HuangTNJB21,
author = {Yu{-}Chieh Huang and
Pierre Tremouilhac and
An Nguyen and
Nicole Jung and
Stefan Br{\"{a}}se},
title = {ChemSpectra: a web-based spectra editor for analytical data},
journal = {J. Cheminformatics},
volume = {13},
number = {1},
pages = {8},
year = {2021},
url = {https://doi.org/10.1186/s13321-020-00481-0},
doi = {10.1186/S13321-020-00481-0},
timestamp = {Wed, 07 Dec 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcheminf/HuangTNJB21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/HuberBHR21,
author = {Florian Huber and
Sven van der Burg and
Justin J. J. van der Hooft and
Lars Ridder},
title = {MS2DeepScore: a novel deep learning similarity measure to compare
tandem mass spectra},
journal = {J. Cheminformatics},
volume = {13},
number = {1},
pages = {84},
year = {2021},
url = {https://doi.org/10.1186/s13321-021-00558-4},
doi = {10.1186/S13321-021-00558-4},
timestamp = {Wed, 16 Mar 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcheminf/HuberBHR21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/JiHZZMLW21,
author = {Beihong Ji and
Xibing He and
Yuzhao Zhang and
Jingchen Zhai and
Viet Hoang Man and
Shuhan Liu and
Junmei Wang},
title = {Incorporating structural similarity into a scoring function to enhance
the prediction of binding affinities},
journal = {J. Cheminformatics},
volume = {13},
number = {1},
pages = {11},
year = {2021},
url = {https://doi.org/10.1186/s13321-021-00493-4},
doi = {10.1186/S13321-021-00493-4},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/JiHZZMLW21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/JiangWHCLWSCWH21,
author = {Dejun Jiang and
Zhenxing Wu and
Chang{-}Yu Hsieh and
Guangyong Chen and
Ben Liao and
Zhe Wang and
Chao Shen and
Dong{-}Sheng Cao and
Jian Wu and
Tingjun Hou},
title = {Could graph neural networks learn better molecular representation
for drug discovery? {A} comparison study of descriptor-based and graph-based
models},
journal = {J. Cheminformatics},
volume = {13},
number = {1},
pages = {12},
year = {2021},
url = {https://doi.org/10.1186/s13321-020-00479-8},
doi = {10.1186/S13321-020-00479-8},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/JiangWHCLWSCWH21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/KalashWSBCGLB21,
author = {Leen Kalash and
Ian Winfield and
Dewi Safitri and
Marcel Bermudez and
Sabrina Carvalho and
Robert C. Glen and
Graham Ladds and
Andreas Bender},
title = {Structure-based identification of dual ligands at the A\({}_{\mbox{2A}}\)R
and {PDE10A} with anti-proliferative effects in lung cancer cell-lines},
journal = {J. Cheminformatics},
volume = {13},
number = {1},
pages = {17},
year = {2021},
url = {https://doi.org/10.1186/s13321-021-00492-5},
doi = {10.1186/S13321-021-00492-5},
timestamp = {Tue, 16 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/KalashWSBCGLB21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/KandelTC21,
author = {Jeevan Kandel and
Hilal Tayara and
Kil To Chong},
title = {PUResNet: prediction of protein-ligand binding sites using deep residual
neural network},
journal = {J. Cheminformatics},
volume = {13},
number = {1},
pages = {65},
year = {2021},
url = {https://doi.org/10.1186/s13321-021-00547-7},
doi = {10.1186/S13321-021-00547-7},
timestamp = {Sun, 24 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/KandelTC21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/KarimLBS21,
author = {Abdul Karim and
Matthew Lee and
Thomas Balle and
Abdul Sattar},
title = {CardioTox net: a robust predictor for hERG channel blockade based
on deep learning meta-feature ensembles},
journal = {J. Cheminformatics},
volume = {13},
number = {1},
pages = {60},
year = {2021},
url = {https://doi.org/10.1186/s13321-021-00541-z},
doi = {10.1186/S13321-021-00541-Z},
timestamp = {Thu, 16 Feb 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcheminf/KarimLBS21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/KlimenkoC21,
author = {Kyrylo Klimenko and
Gon{\c{c}}alo V. S. M. Carrera},
title = {{QSPR} modeling of selectivity at infinite dilution of ionic liquids},
journal = {J. Cheminformatics},
volume = {13},
number = {1},
pages = {83},
year = {2021},
url = {https://doi.org/10.1186/s13321-021-00562-8},
doi = {10.1186/S13321-021-00562-8},
timestamp = {Wed, 15 Dec 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcheminf/KlimenkoC21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/KohlbacherLS21,
author = {Stefan M. Kohlbacher and
Thierry Langer and
Thomas Seidel},
title = {{QPHAR:} quantitative pharmacophore activity relationship: method
and validation},
journal = {J. Cheminformatics},
volume = {13},
number = {1},
pages = {57},
year = {2021},
url = {https://doi.org/10.1186/s13321-021-00537-9},
doi = {10.1186/S13321-021-00537-9},
timestamp = {Tue, 16 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/KohlbacherLS21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/KolmarG21,
author = {Scott S. Kolmar and
Christopher M. Grulke},
title = {The effect of noise on the predictive limit of {QSAR} models},
journal = {J. Cheminformatics},
volume = {13},
number = {1},
pages = {92},
year = {2021},
url = {https://doi.org/10.1186/s13321-021-00571-7},
doi = {10.1186/S13321-021-00571-7},
timestamp = {Wed, 15 Dec 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcheminf/KolmarG21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/KumarK21,
author = {Surendra Kumar and
Mi{-}Hyun Kim},
title = {SMPLIP-Score: predicting ligand binding affinity from simple and interpretable
on-the-fly interaction fingerprint pattern descriptors},
journal = {J. Cheminformatics},
volume = {13},
number = {1},
pages = {28},
year = {2021},
url = {https://doi.org/10.1186/s13321-021-00507-1},
doi = {10.1186/S13321-021-00507-1},
timestamp = {Tue, 16 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/KumarK21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/KuwaharaG21,
author = {Hiroyuki Kuwahara and
Xin Gao},
title = {Analysis of the effects of related fingerprints on molecular similarity
using an eigenvalue entropy approach},
journal = {J. Cheminformatics},
volume = {13},
number = {1},
pages = {27},
year = {2021},
url = {https://doi.org/10.1186/s13321-021-00506-2},
doi = {10.1186/S13321-021-00506-2},
timestamp = {Thu, 29 Apr 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/KuwaharaG21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/KwonL21,
author = {Yongbeom Kwon and
Juyong Lee},
title = {MolFinder: an evolutionary algorithm for the global optimization of
molecular properties and the extensive exploration of chemical space
using {SMILES}},
journal = {J. Cheminformatics},
volume = {13},
number = {1},
pages = {24},
year = {2021},
url = {https://doi.org/10.1186/s13321-021-00501-7},
doi = {10.1186/S13321-021-00501-7},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/KwonL21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/LeguyGCM21,
author = {Jules Leguy and
Marta Glavatskikh and
Thomas Cauchy and
Benoit Da Mota},
title = {Scalable estimator of the diversity for de novo molecular generation
resulting in a more robust {QM} dataset {(OD9)} and a more efficient
molecular optimization},
journal = {J. Cheminformatics},
volume = {13},
number = {1},
pages = {76},
year = {2021},
url = {https://doi.org/10.1186/s13321-021-00554-8},
doi = {10.1186/S13321-021-00554-8},
timestamp = {Wed, 03 Nov 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcheminf/LeguyGCM21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/LimJ21,
author = {Hyuntae Lim and
YounJoon Jung},
title = {MLSolvA: solvation free energy prediction from pairwise atomistic
interactions by machine learning},
journal = {J. Cheminformatics},
volume = {13},
number = {1},
pages = {56},
year = {2021},
url = {https://doi.org/10.1186/s13321-021-00533-z},
doi = {10.1186/S13321-021-00533-Z},
timestamp = {Thu, 12 Aug 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/LimJ21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/LiuSPNFWRB21,
author = {Guannan Liu and
Manali Singha and
Limeng Pu and
Prasanga Neupane and
Joseph Feinstein and
Hsiao{-}Chun Wu and
J. Ramanujam and
Michal Brylinski},
title = {GraphDTI: {A} robust deep learning predictor of drug-target interactions
from multiple heterogeneous data},
journal = {J. Cheminformatics},
volume = {13},
number = {1},
pages = {58},
year = {2021},
url = {https://doi.org/10.1186/s13321-021-00540-0},
doi = {10.1186/S13321-021-00540-0},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/LiuSPNFWRB21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/LiuYVEIW21,
author = {Xuhan Liu and
Kai Ye and
Herman W. T. van Vlijmen and
Michael T. M. Emmerich and
Adriaan P. IJzerman and
Gerard J. P. van Westen},
title = {DrugEx v2: de novo design of drug molecules by Pareto-based multi-objective
reinforcement learning in polypharmacology},
journal = {J. Cheminformatics},
volume = {13},
number = {1},
pages = {85},
year = {2021},
url = {https://doi.org/10.1186/s13321-021-00561-9},
doi = {10.1186/S13321-021-00561-9},
timestamp = {Wed, 27 Apr 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/LiuYVEIW21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/ManelfiGTCFLB21,
author = {Candida Manelfi and
Marica Gemei and
Carmine Talarico and
Carmen Cerchia and
Anna Fava and
Filippo Lunghini and
Andrea Rosario Beccari},
title = {"Molecular Anatomy": a new multi-dimensional hierarchical scaffold
analysis tool},
journal = {J. Cheminformatics},
volume = {13},
number = {1},
pages = {54},
year = {2021},
url = {https://doi.org/10.1186/s13321-021-00526-y},
doi = {10.1186/S13321-021-00526-Y},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/ManelfiGTCFLB21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/MatveievaP21,
author = {Mariia Matveieva and
Pavel G. Polishchuk},
title = {Benchmarks for interpretation of {QSAR} models},
journal = {J. Cheminformatics},
volume = {13},
number = {1},
pages = {41},
year = {2021},
url = {https://doi.org/10.1186/s13321-021-00519-x},
doi = {10.1186/S13321-021-00519-X},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/MatveievaP21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/McNuttFAMMRSK21,
author = {Andrew T. McNutt and
Paul G. Francoeur and
Rishal Aggarwal and
Tomohide Masuda and
Rocco Meli and
Matthew Ragoza and
Jocelyn Sunseri and
David Ryan Koes},
title = {{GNINA} 1.0: molecular docking with deep learning},
journal = {J. Cheminformatics},
volume = {13},
number = {1},
pages = {43},
year = {2021},
url = {https://doi.org/10.1186/s13321-021-00522-2},
doi = {10.1186/S13321-021-00522-2},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/McNuttFAMMRSK21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/MeliABMB21,
author = {Rocco Meli and
Andrew Anighoro and
Michael J. Bodkin and
Garrett M. Morris and
Philip C. Biggin},
title = {Learning protein-ligand binding affinity with atomic environment vectors},
journal = {J. Cheminformatics},
volume = {13},
number = {1},
pages = {59},
year = {2021},
url = {https://doi.org/10.1186/s13321-021-00536-w},
doi = {10.1186/S13321-021-00536-W},
timestamp = {Tue, 16 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/MeliABMB21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/MervinTABBE21,
author = {Lewis H. Mervin and
Maria{-}Anna Trapotsi and
Avid M. Afzal and
Ian P. Barrett and
Andreas Bender and
Ola Engkvist},
title = {Probabilistic Random Forest improves bioactivity predictions close
to the classification threshold by taking into account experimental
uncertainty},
journal = {J. Cheminformatics},
volume = {13},
number = {1},
pages = {62},
year = {2021},
url = {https://doi.org/10.1186/s13321-021-00539-7},
doi = {10.1186/S13321-021-00539-7},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/MervinTABBE21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/Miranda-Quintana21,
author = {Ram{\'{o}}n Alain Miranda{-}Quintana and
D{\'{a}}vid Bajusz and
Anita R{\'{a}}cz and
K{\'{a}}roly H{\'{e}}berger},
title = {Extended similarity indices: the benefits of comparing more than two
objects simultaneously. Part 1: Theory and characteristics\({}^{\mbox{{\textdagger}}}\)},
journal = {J. Cheminformatics},
volume = {13},
number = {1},
pages = {32},
year = {2021},
url = {https://doi.org/10.1186/s13321-021-00505-3},
doi = {10.1186/S13321-021-00505-3},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/Miranda-Quintana21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/Miranda-Quintana21a,
author = {Ram{\'{o}}n Alain Miranda{-}Quintana and
Anita R{\'{a}}cz and
D{\'{a}}vid Bajusz and
K{\'{a}}roly H{\'{e}}berger},
title = {Extended similarity indices: the benefits of comparing more than two
objects simultaneously. Part 2: speed, consistency, diversity selection},
journal = {J. Cheminformatics},
volume = {13},
number = {1},
pages = {33},
year = {2021},
url = {https://doi.org/10.1186/s13321-021-00504-4},
doi = {10.1186/S13321-021-00504-4},
timestamp = {Sun, 16 May 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/Miranda-Quintana21a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/MordalskiWPKB21,
author = {Stefan Mordalski and
Agnieszka Wojtuch and
Igor T. Podolak and
Rafal Kurczab and
Andrzej J. Bojarski},
title = {2D SIFt: a matrix of ligand-receptor interactions},
journal = {J. Cheminformatics},
volume = {13},
number = {1},
pages = {66},
year = {2021},
url = {https://doi.org/10.1186/s13321-021-00545-9},
doi = {10.1186/S13321-021-00545-9},
timestamp = {Tue, 21 Mar 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcheminf/MordalskiWPKB21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/MorgerSMGNSV21,
author = {Andrea Morger and
Fredrik Svensson and
Staffan Arvidsson McShane and
Niharika Gauraha and
Ulf Norinder and
Ola Spjuth and
Andrea Volkamer},
title = {Assessing the calibration in toxicological in vitro models with conformal
prediction},
journal = {J. Cheminformatics},
volume = {13},
number = {1},
pages = {35},
year = {2021},
url = {https://doi.org/10.1186/s13321-021-00511-5},
doi = {10.1186/S13321-021-00511-5},
timestamp = {Tue, 01 Jun 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/MorgerSMGNSV21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/NaseemZN21,
author = {Sana Naseem and
Yasuyuki Zushi and
Deedar Nabi},
title = {Development and evaluation of two-parameter linear free energy models
for the prediction of human skin permeability coefficient of neutral
organic chemicals},
journal = {J. Cheminformatics},
volume = {13},
number = {1},
pages = {25},
year = {2021},
url = {https://doi.org/10.1186/s13321-021-00503-5},
doi = {10.1186/S13321-021-00503-5},
timestamp = {Thu, 29 Apr 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/NaseemZN21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/NorinderSS21,
author = {Ulf Norinder and
Ola Spjuth and
Fredrik Svensson},
title = {Synergy conformal prediction applied to large-scale bioactivity datasets
and in federated learning},
journal = {J. Cheminformatics},
volume = {13},
number = {1},
pages = {77},
year = {2021},
url = {https://doi.org/10.1186/s13321-021-00555-7},
doi = {10.1186/S13321-021-00555-7},
timestamp = {Wed, 03 Nov 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcheminf/NorinderSS21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/Ntie-KangTFOEVF21,
author = {Fidele Ntie{-}Kang and
Kiran K. Telukunta and
Serge A. T. Fobofou and
Victor Chukwudi Osamor and
Samuel A. Egieyeh and
Marilia Valli and
Yannick Djoumbou Feunang and
Maria Sorokina and
Conrad Stork and
Neann Mathai and
Paul F. Zierep and
Ana L. Ch{\'{a}}vez{-}Hern{\'{a}}ndez and
Miquel Duran{-}Frigola and
Smith B. Babiaka and
Romuald Tematio Fouedjou and
Donatus B. Eni and
Simeon Akame and
Augustine B. Arreyetta{-}Bawak and
Oyere T. Ebob and
Jonathan A. Metuge and
Boris D. Bekono and
Mustafa A. Isa and
Raphael Onuku and
Daniel M. Shadrack and
Thommas M. Musyoka and
Vaishali M. Patil and
Justin J. J. van der Hooft and
Vanderlan da Silva Bolzani and
Jos{\'{e}} L. Medina{-}Franco and
Johannes Kirchmair and
Tilmann Weber and
{\"{O}}zlem Tastan Bishop and
Marnix H. Medema and
Ludger A. Wessjohann and
Jutta Ludwig{-}M{\"{u}}ller},
title = {Computational Applications in Secondary Metabolite Discovery (CAiSMD):
an online workshop},
journal = {J. Cheminformatics},
volume = {13},
number = {1},
pages = {64},
year = {2021},
url = {https://doi.org/10.1186/s13321-021-00546-8},
doi = {10.1186/S13321-021-00546-8},
timestamp = {Wed, 16 Mar 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcheminf/Ntie-KangTFOEVF21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/PastorGS21,
author = {Manuel Pastor and
Jos{\'{e}} C. G{\'{o}}mez{-}Tamayo and
Ferran Sanz},
title = {Flame: an open source framework for model development, hosting, and
usage in production environments},
journal = {J. Cheminformatics},
volume = {13},
number = {1},
pages = {31},
year = {2021},
url = {https://doi.org/10.1186/s13321-021-00509-z},
doi = {10.1186/S13321-021-00509-Z},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/PastorGS21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/PawellekKLDOPH21,
author = {Ruben Pawellek and
Jovana Krmar and
Adrian Leistner and
Nevena Djajic and
Biljana Otasevic and
Ana Protic and
Ulrike Holzgrabe},
title = {Charged aerosol detector response modeling for fatty acids based on
experimental settings and molecular features: a machine learning approach},
journal = {J. Cheminformatics},
volume = {13},
number = {1},
pages = {53},
year = {2021},
url = {https://doi.org/10.1186/s13321-021-00532-0},
doi = {10.1186/S13321-021-00532-0},
timestamp = {Wed, 16 Mar 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcheminf/PawellekKLDOPH21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/PereiraARA21,
author = {Tiago Pereira and
Maryam Abbasi and
Bernardete Ribeiro and
Joel P. Arrais},
title = {Diversity oriented Deep Reinforcement Learning for targeted molecule
generation},
journal = {J. Cheminformatics},
volume = {13},
number = {1},
pages = {21},
year = {2021},
url = {https://doi.org/10.1186/s13321-021-00498-z},
doi = {10.1186/S13321-021-00498-Z},
timestamp = {Wed, 08 Nov 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcheminf/PereiraARA21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/PrivratskyN21,
author = {Jan Pr{\'{\i}}vratsk{\'{y}} and
Jir{\'{\i}} Nov{\'{a}}k},
title = {MassSpecBlocks: a web-based tool to create building blocks and sequences
of nonribosomal peptides and polyketides for tandem mass spectra analysis},
journal = {J. Cheminformatics},
volume = {13},
number = {1},
pages = {51},
year = {2021},
url = {https://doi.org/10.1186/s13321-021-00530-2},
doi = {10.1186/S13321-021-00530-2},
timestamp = {Tue, 16 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/PrivratskyN21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/RajanBSZS21,
author = {Kohulan Rajan and
Henning Otto Brinkhaus and
Maria Sorokina and
Achim Zielesny and
Christoph Steinbeck},
title = {DECIMER-Segmentation: Automated extraction of chemical structure depictions
from scientific literature},
journal = {J. Cheminformatics},
volume = {13},
number = {1},
pages = {20},
year = {2021},
url = {https://doi.org/10.1186/s13321-021-00496-1},
doi = {10.1186/S13321-021-00496-1},
timestamp = {Thu, 23 Jun 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/RajanBSZS21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/RajanHSZ21,
author = {Kohulan Rajan and
Jan{-}Mathis Hein and
Christoph Steinbeck and
Achim Zielesny},
title = {Molecule Set Comparator {(MSC):} a CDK-based open rich-client tool
for molecule set similarity evaluations},
journal = {J. Cheminformatics},
volume = {13},
number = {1},
pages = {5},
year = {2021},
url = {https://doi.org/10.1186/s13321-021-00485-4},
doi = {10.1186/S13321-021-00485-4},
timestamp = {Fri, 09 Apr 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/RajanHSZ21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/RajanZS21,
author = {Kohulan Rajan and
Achim Zielesny and
Christoph Steinbeck},
title = {{STOUT:} {SMILES} to {IUPAC} names using neural machine translation},
journal = {J. Cheminformatics},
volume = {13},
number = {1},
pages = {34},
year = {2021},
url = {https://doi.org/10.1186/s13321-021-00512-4},
doi = {10.1186/S13321-021-00512-4},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/RajanZS21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/RajanZS21a,
author = {Kohulan Rajan and
Achim Zielesny and
Christoph Steinbeck},
title = {{DECIMER} 1.0: deep learning for chemical image recognition using
transformers},
journal = {J. Cheminformatics},
volume = {13},
number = {1},
pages = {61},
year = {2021},
url = {https://doi.org/10.1186/s13321-021-00538-8},
doi = {10.1186/S13321-021-00538-8},
timestamp = {Wed, 16 Mar 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcheminf/RajanZS21a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/ReeGJ21,
author = {Nicolai Ree and
Andreas H. G{\"{o}}ller and
Jan H. Jensen},
title = {RegioSQM20: improved prediction of the regioselectivity of electrophilic
aromatic substitutions},
journal = {J. Cheminformatics},
volume = {13},
number = {1},
pages = {10},
year = {2021},
url = {https://doi.org/10.1186/s13321-021-00490-7},
doi = {10.1186/S13321-021-00490-7},
timestamp = {Tue, 02 Mar 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcheminf/ReeGJ21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/SamuelHY21,
author = {Errol L. G. Samuel and
Secondra L. Holmes and
Damian W. Young},
title = {Processing binding data using an open-source workflow},
journal = {J. Cheminformatics},
volume = {13},
number = {1},
pages = {99},
year = {2021},
url = {https://doi.org/10.1186/s13321-021-00577-1},
doi = {10.1186/S13321-021-00577-1},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/SamuelHY21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/SchindlerRMKBV21,
author = {Ondrej Schindler and
Tom{\'{a}}s Racek and
Aleksandra Marsavelski and
Jaroslav Koca and
Karel Berka and
Radka Svobodov{\'{a}} Varekov{\'{a}}},
title = {Optimized {SQE} atomic charges for peptides accessible via a web application},
journal = {J. Cheminformatics},
volume = {13},
number = {1},
pages = {45},
year = {2021},
url = {https://doi.org/10.1186/s13321-021-00528-w},
doi = {10.1186/S13321-021-00528-W},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/SchindlerRMKBV21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/SchindlerRMKBV21a,
author = {Ondrej Schindler and
Tom{\'{a}}s Racek and
Aleksandra Marsavelski and
Jaroslav Koca and
Karel Berka and
Radka Svobodov{\'{a}} Varekov{\'{a}}},
title = {Correction to: Optimized {SQE} atomic charges for peptides accessible
via a web application},
journal = {J. Cheminformatics},
volume = {13},
number = {1},
pages = {52},
year = {2021},
url = {https://doi.org/10.1186/s13321-021-00531-1},
doi = {10.1186/S13321-021-00531-1},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/SchindlerRMKBV21a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/SchymanskiB21,
author = {Emma Schymanski and
Evan Bolton},
title = {{FAIR} chemical structures in the Journal of Cheminformatics},
journal = {J. Cheminformatics},
volume = {13},
number = {1},
pages = {50},
year = {2021},
url = {https://doi.org/10.1186/s13321-021-00520-4},
doi = {10.1186/S13321-021-00520-4},
timestamp = {Sat, 31 Jul 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/SchymanskiB21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/SchymanskiKNTZB21,
author = {Emma Schymanski and
Todor Kondic and
Steffen Neumann and
Paul A. Thiessen and
Jian Zhang and
Evan Bolton},
title = {Empowering large chemical knowledge bases for exposomics: PubChemLite
meets MetFrag},
journal = {J. Cheminformatics},
volume = {13},
number = {1},
pages = {19},
year = {2021},
url = {https://doi.org/10.1186/s13321-021-00489-0},
doi = {10.1186/S13321-021-00489-0},
timestamp = {Tue, 01 Jun 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/SchymanskiKNTZB21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/SeepBMDG21,
author = {Lea Seep and
Anne Bonin and
Katharina Meier and
Holger Diedam and
Andreas H. G{\"{o}}ller},
title = {Ensemble completeness in conformer sampling: the case of small macrocycles},
journal = {J. Cheminformatics},
volume = {13},
number = {1},
pages = {55},
year = {2021},
url = {https://doi.org/10.1186/s13321-021-00524-0},
doi = {10.1186/S13321-021-00524-0},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/SeepBMDG21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/ShaikhTDS21,
author = {Faraz Shaikh and
Hio Kuan Tai and
Nirali Desai and
Shirley W. I. Siu},
title = {LigTMap: ligand and structure-based target identification and activity
prediction for small molecular compounds},
journal = {J. Cheminformatics},
volume = {13},
number = {1},
pages = {44},
year = {2021},
url = {https://doi.org/10.1186/s13321-021-00523-1},
doi = {10.1186/S13321-021-00523-1},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/ShaikhTDS21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/ShenHGZZWXKCH21,
author = {Chao Shen and
Xueping Hu and
Junbo Gao and
Xujun Zhang and
Haiyang Zhong and
Zhe Wang and
Lei Xu and
Yu Kang and
Dong{-}Sheng Cao and
Tingjun Hou},
title = {The impact of cross-docked poses on performance of machine learning
classifier for protein-ligand binding pose prediction},
journal = {J. Cheminformatics},
volume = {13},
number = {1},
pages = {81},
year = {2021},
url = {https://doi.org/10.1186/s13321-021-00560-w},
doi = {10.1186/S13321-021-00560-W},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/ShenHGZZWXKCH21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/SichoLSW21,
author = {Martin S{\'{\i}}cho and
Xuhan Liu and
Daniel Svozil and
Gerard J. P. van Westen},
title = {GenUI: interactive and extensible open source software platform for
de novo molecular generation and cheminformatics},
journal = {J. Cheminformatics},
volume = {13},
number = {1},
pages = {73},
year = {2021},
url = {https://doi.org/10.1186/s13321-021-00550-y},
doi = {10.1186/S13321-021-00550-Y},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/SichoLSW21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/SimmHZSHMBS21,
author = {Jaak Simm and
Lina Humbeck and
Adam Zalewski and
No{\'{e}} Sturm and
Wouter Heyndrickx and
Yves Moreau and
Bernd Beck and
Ansgar Schuffenhauer},
title = {Splitting chemical structure data sets for federated privacy-preserving
machine learning},
journal = {J. Cheminformatics},
volume = {13},
number = {1},
pages = {96},
year = {2021},
url = {https://doi.org/10.1186/s13321-021-00576-2},
doi = {10.1186/S13321-021-00576-2},
timestamp = {Sat, 09 Apr 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/SimmHZSHMBS21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/SorokinaMRYS21,
author = {Maria Sorokina and
Peter Merseburger and
Kohulan Rajan and
Mehmet Aziz Yirik and
Christoph Steinbeck},
title = {{COCONUT} online: Collection of Open Natural Products database},
journal = {J. Cheminformatics},
volume = {13},
number = {1},
pages = {2},
year = {2021},
url = {https://doi.org/10.1186/s13321-020-00478-9},
doi = {10.1186/S13321-020-00478-9},
timestamp = {Tue, 01 Jun 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/SorokinaMRYS21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/TamLSW21,
author = {Jason Y. C. Tam and
Tim Lorsbach and
Sebastian Schmidt and
J{\"{o}}rg Wicker},
title = {Holistic evaluation of biodegradation pathway prediction: assessing
multi-step reactions and intermediate products},
journal = {J. Cheminformatics},
volume = {13},
number = {1},
pages = {63},
year = {2021},
url = {https://doi.org/10.1186/s13321-021-00543-x},
doi = {10.1186/S13321-021-00543-X},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/TamLSW21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/ThafarOABGEG21,
author = {Maha A. Thafar and
Rawan S. Olayan and
Somayah Albaradei and
Vladimir B. Bajic and
Takashi Gojobori and
Magbubah Essack and
Xin Gao},
title = {DTi2Vec: Drug-target interaction prediction using network embedding
and ensemble learning},
journal = {J. Cheminformatics},
volume = {13},
number = {1},
pages = {71},
year = {2021},
url = {https://doi.org/10.1186/s13321-021-00552-w},
doi = {10.1186/S13321-021-00552-W},
timestamp = {Tue, 16 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/ThafarOABGEG21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/ThomasSOGB21,
author = {Morgan C. Thomas and
Robert T. Smith and
Noel M. O'Boyle and
Chris de Graaf and
Andreas Bender},
title = {Comparison of structure- and ligand-based scoring functions for deep
generative models: a {GPCR} case study},
journal = {J. Cheminformatics},
volume = {13},
number = {1},
pages = {39},
year = {2021},
url = {https://doi.org/10.1186/s13321-021-00516-0},
doi = {10.1186/S13321-021-00516-0},
timestamp = {Fri, 01 Mar 2024 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcheminf/ThomasSOGB21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/TinivellaPR21,
author = {Annachiara Tinivella and
Luca Pinzi and
Giulio Rastelli},
title = {Prediction of activity and selectivity profiles of human Carbonic
Anhydrase inhibitors using machine learning classification models},
journal = {J. Cheminformatics},
volume = {13},
number = {1},
pages = {18},
year = {2021},
url = {https://doi.org/10.1186/s13321-021-00499-y},
doi = {10.1186/S13321-021-00499-Y},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/TinivellaPR21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/UcakKKL21,
author = {Umit V. Ucak and
Taek Kang and
Junsu Ko and
Juyong Lee},
title = {Substructure-based neural machine translation for retrosynthetic prediction},
journal = {J. Cheminformatics},
volume = {13},
number = {1},
pages = {4},
year = {2021},
url = {https://doi.org/10.1186/s13321-020-00482-z},
doi = {10.1186/S13321-020-00482-Z},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/UcakKKL21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/Venkatraman21,
author = {Vishwesh Venkatraman},
title = {{FP-ADMET:} a compendium of fingerprint-based {ADMET} prediction models},
journal = {J. Cheminformatics},
volume = {13},
number = {1},
pages = {75},
year = {2021},
url = {https://doi.org/10.1186/s13321-021-00557-5},
doi = {10.1186/S13321-021-00557-5},
timestamp = {Wed, 03 Nov 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcheminf/Venkatraman21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/WangYCLJCZL21,
author = {Dingyan Wang and
Jie Yu and
Lifan Chen and
Xutong Li and
Hualiang Jiang and
Kaixian Chen and
Mingyue Zheng and
Xiaomin Luo},
title = {A hybrid framework for improving uncertainty quantification in deep
learning-based {QSAR} regression modeling},
journal = {J. Cheminformatics},
volume = {13},
number = {1},
pages = {69},
year = {2021},
url = {https://doi.org/10.1186/s13321-021-00551-x},
doi = {10.1186/S13321-021-00551-X},
timestamp = {Sat, 09 Apr 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/WangYCLJCZL21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/WatanabeOS21,
author = {Narumi Watanabe and
Yuuto Ohnuki and
Yasubumi Sakakibara},
title = {Deep learning integration of molecular and interactome data for protein-compound
interaction prediction},
journal = {J. Cheminformatics},
volume = {13},
number = {1},
pages = {36},
year = {2021},
url = {https://doi.org/10.1186/s13321-021-00513-3},
doi = {10.1186/S13321-021-00513-3},
timestamp = {Tue, 16 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/WatanabeOS21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/WojtuchJP21,
author = {Agnieszka Wojtuch and
Rafal Jankowski and
Sabina Podlewska},
title = {How can {SHAP} values help to shape metabolic stability of chemical
compounds?},
journal = {J. Cheminformatics},
volume = {13},
number = {1},
pages = {74},
year = {2021},
url = {https://doi.org/10.1186/s13321-021-00542-y},
doi = {10.1186/S13321-021-00542-Y},
timestamp = {Tue, 16 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/WojtuchJP21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/YangFLLHC21,
author = {Zi{-}Yi Yang and
Li Fu and
Ai{-}Ping Lu and
Shao Liu and
Tingjun Hou and
Dong{-}Sheng Cao},
title = {Semi-automated workflow for molecular pair analysis and QSAR-assisted
transformation space expansion},
journal = {J. Cheminformatics},
volume = {13},
number = {1},
pages = {86},
year = {2021},
url = {https://doi.org/10.1186/s13321-021-00564-6},
doi = {10.1186/S13321-021-00564-6},
timestamp = {Wed, 15 Dec 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcheminf/YangFLLHC21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/YeO21,
author = {Zhuyifan Ye and
Defang Ouyang},
title = {Prediction of small-molecule compound solubility in organic solvents
by machine learning algorithms},
journal = {J. Cheminformatics},
volume = {13},
number = {1},
pages = {98},
year = {2021},
url = {https://doi.org/10.1186/s13321-021-00575-3},
doi = {10.1186/S13321-021-00575-3},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/YeO21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/YirikSS21,
author = {Mehmet Aziz Yirik and
Maria Sorokina and
Christoph Steinbeck},
title = {{MAYGEN:} an open-source chemical structure generator for constitutional
isomers based on the orderly generation principle},
journal = {J. Cheminformatics},
volume = {13},
number = {1},
pages = {48},
year = {2021},
url = {https://doi.org/10.1186/s13321-021-00529-9},
doi = {10.1186/S13321-021-00529-9},
timestamp = {Wed, 16 Mar 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcheminf/YirikSS21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/YoshikawaKY21,
author = {Naruki Yoshikawa and
Ryuichi Kubo and
Kazuki Z. Yamamoto},
title = {Twitter integration of chemistry software tools},
journal = {J. Cheminformatics},
volume = {13},
number = {1},
pages = {46},
year = {2021},
url = {https://doi.org/10.1186/s13321-021-00527-x},
doi = {10.1186/S13321-021-00527-X},
timestamp = {Thu, 29 Jul 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/YoshikawaKY21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/ZhaiDTANCV21,
author = {Zenan Zhai and
Christian Druckenbrodt and
Camilo Thorne and
Saber A. Akhondi and
Dat Quoc Nguyen and
Trevor Cohn and
Karin Verspoor},
title = {ChemTables: a dataset for semantic classification on tables in chemical
patents},
journal = {J. Cheminformatics},
volume = {13},
number = {1},
pages = {97},
year = {2021},
url = {https://doi.org/10.1186/s13321-021-00568-2},
doi = {10.1186/S13321-021-00568-2},
timestamp = {Wed, 16 Mar 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcheminf/ZhaiDTANCV21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/ZhangSGWWYWHYCH21,
author = {Xujun Zhang and
Chao Shen and
Xueying Guo and
Zhe Wang and
Gaoqi Weng and
Qing Ye and
Gaoang Wang and
Qiaojun He and
Bo Yang and
Dong{-}Sheng Cao and
Tingjun Hou},
title = {{ASFP} (Artificial Intelligence based Scoring Function Platform):
a web server for the development of customized scoring functions},
journal = {J. Cheminformatics},
volume = {13},
number = {1},
pages = {6},
year = {2021},
url = {https://doi.org/10.1186/s13321-021-00486-3},
doi = {10.1186/S13321-021-00486-3},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/ZhangSGWWYWHYCH21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/ZhengLACDY21,
author = {Shuangjia Zheng and
Zengrong Lei and
Haitao Ai and
Hongming Chen and
Daiguo Deng and
Yuedong Yang},
title = {Deep scaffold hopping with multimodal transformer neural networks},
journal = {J. Cheminformatics},
volume = {13},
number = {1},
pages = {87},
year = {2021},
url = {https://doi.org/10.1186/s13321-021-00565-5},
doi = {10.1186/S13321-021-00565-5},
timestamp = {Wed, 27 Mar 2024 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcheminf/ZhengLACDY21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
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